549
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C13 | doub | 1.22Å | 1.27Å | |
| O14 | C13 | sing | 1.35Å | 1.26Å | |
| C13 | C01 | sing | 1.48Å | 1.52Å | |
| C01 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.36Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.37Å | Aromatic |
| C05 | N09 | sing | 1.36Å | 1.37Å | Aromatic |
| C04 | N07 | sing | 1.38Å | 1.38Å | Aromatic |
| N09 | C08 | doub | 1.30Å | 1.37Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N07 | C10 | sing | 1.46Å | 1.47Å | |
| N07 | C08 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C02 | H16 | sing | 1.08Å | 1.08Å | |
| C03 | H17 | sing | 1.08Å | 1.08Å | |
| C06 | H18 | sing | 1.08Å | 1.08Å | |
| C08 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C13 | O14 | 119.6° | 120.0° |
| O15 | C13 | C01 | 120.3° | 119.9° |
| O14 | C13 | C01 | 120.1° | 120.0° |
| C13 | O14 | H1 | 109.5° | 117.0° |
| C13 | C01 | C02 | 120.2° | 119.9° |
| C13 | C01 | C06 | 120.3° | 120.0° |
| C02 | C01 | C06 | 119.5° | 120.2° |
| C01 | C02 | C03 | 120.3° | 120.5° |
| C01 | C02 | H16 | 119.9° | 119.8° |
| C01 | C06 | C05 | 120.3° | 119.5° |
| C01 | C06 | H18 | 119.8° | 120.3° |
| C02 | C03 | C04 | 120.3° | 120.2° |
| C03 | C02 | H16 | 119.9° | 119.8° |
| C02 | C03 | H17 | 119.8° | 119.9° |
| C06 | C05 | C04 | 120.4° | 119.5° |
| C06 | C05 | N09 | 131.4° | 133.5° |
| C05 | C06 | H18 | 119.8° | 120.2° |
| C03 | C04 | C05 | 119.2° | 120.1° |
| C03 | C04 | N07 | 132.8° | 133.9° |
| C04 | C03 | H17 | 119.8° | 119.9° |
| C04 | C05 | N09 | 108.2° | 106.9° |
| C05 | C04 | N07 | 107.9° | 105.9° |
| C05 | N09 | C08 | 107.8° | 109.6° |
| C04 | N07 | C10 | 128.4° | 126.3° |
| C04 | N07 | C08 | 107.3° | 107.4° |
| N09 | C08 | N07 | 108.8° | 110.1° |
| N09 | C08 | H19 | 125.6° | 125.0° |
| C12 | C10 | N07 | 110.1° | 109.5° |
| C12 | C10 | C11 | 109.0° | 109.5° |
| C12 | C10 | H20 | 108.1° | 109.5° |
| C10 | C12 | H24 | 109.5° | 109.5° |
| C10 | C12 | H25 | 109.5° | 109.5° |
| C10 | C12 | H26 | 109.4° | 109.5° |
| C10 | N07 | C08 | 124.3° | 126.3° |
| N07 | C10 | C11 | 112.5° | 109.5° |
| N07 | C10 | H20 | 108.9° | 109.5° |
| N07 | C08 | H19 | 125.6° | 124.9° |
| C11 | C10 | H20 | 108.2° | 109.4° |
| C10 | C11 | H23 | 109.5° | 109.4° |
| C10 | C11 | H21 | 109.4° | 109.4° |
| C10 | C11 | H22 | 109.5° | 109.5° |
| H23 | C11 | H21 | 109.5° | 109.5° |
| H23 | C11 | H22 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H24 | C12 | H25 | 109.4° | 109.5° |
| H24 | C12 | H26 | 109.5° | 109.5° |
| H25 | C12 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C13 | O14 | C01 | 179.8° | 179.9° |
| O15 | C13 | C01 | C02 | 126.1° | 180.0° |
| O15 | C13 | C01 | C06 | 53.9° | 0.3° |
| O15 | C13 | O14 | H1 | 0.0° | 0.1° |
| O14 | C13 | C01 | C02 | 53.7° | 0.1° |
| O14 | C13 | C01 | C06 | 126.3° | 179.8° |
| C13 | C01 | C02 | C06 | 179.9° | 179.7° |
| C13 | C01 | C02 | C03 | 180.0° | 180.0° |
| C13 | C01 | C06 | C05 | 179.9° | 179.8° |
| C13 | C01 | C02 | H16 | 0.1° | 0.1° |
| C13 | C01 | C06 | H18 | 0.1° | 0.0° |
| C01 | C13 | O14 | H1 | 179.8° | 180.0° |
| C01 | C02 | C03 | H16 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.5° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H17 | 179.9° | 180.0° |
| C02 | C01 | C06 | H18 | 179.9° | 179.7° |
| C06 | C01 | C02 | C03 | 0.0° | 0.3° |
| C01 | C06 | C05 | H18 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.1° | 0.5° |
| C01 | C06 | C05 | N09 | 180.0° | 179.8° |
| C06 | C01 | C02 | H16 | 180.0° | 179.8° |
| C02 | C03 | C04 | H17 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | N07 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.3° |
| C06 | C05 | C04 | N09 | 179.9° | 179.7° |
| C06 | C05 | C04 | N07 | 179.8° | 179.8° |
| C06 | C05 | N09 | C08 | 179.9° | 179.7° |
| C03 | C04 | C05 | N07 | 179.8° | 180.0° |
| C03 | C04 | C05 | N09 | 179.9° | 180.0° |
| C03 | C04 | N07 | C10 | 0.6° | 0.0° |
| C03 | C04 | N07 | C08 | 179.9° | 180.0° |
| C04 | C03 | C02 | H16 | 179.9° | 180.0° |
| C04 | C05 | N09 | C08 | 0.0° | 0.0° |
| C05 | C04 | N07 | C10 | 179.7° | 180.0° |
| C05 | C04 | N07 | C08 | 0.2° | 0.0° |
| C05 | C04 | C03 | H17 | 179.9° | 180.0° |
| C04 | C05 | C06 | H18 | 179.9° | 179.7° |
| N09 | C05 | C04 | N07 | 0.1° | 0.0° |
| C05 | N09 | C08 | N07 | 0.1° | 0.0° |
| N09 | C05 | C06 | H18 | 0.0° | 0.1° |
| C05 | N09 | C08 | H19 | 179.9° | 180.0° |
| C04 | N07 | C08 | N09 | 0.2° | 0.0° |
| C04 | N07 | C10 | C12 | 70.3° | 120.0° |
| C04 | N07 | C10 | C08 | 179.4° | 179.9° |
| C04 | N07 | C10 | C11 | 51.5° | 120.0° |
| C04 | N07 | C10 | H20 | 171.3° | 0.1° |
| N07 | C04 | C03 | H17 | 0.2° | 0.0° |
| C04 | N07 | C08 | H19 | 179.8° | 180.0° |
| N09 | C08 | N07 | C10 | 179.7° | 180.0° |
| N09 | C08 | N07 | H19 | 180.0° | 180.0° |
| C12 | C10 | N07 | C11 | 121.8° | 120.0° |
| C12 | C10 | N07 | H20 | 118.4° | 120.0° |
| C12 | C10 | N07 | C08 | 109.1° | 60.0° |
| C12 | C10 | C11 | H20 | 117.4° | 120.0° |
| C12 | C10 | C11 | H23 | 180.0° | 180.0° |
| C12 | C10 | C11 | H21 | 60.0° | 60.0° |
| C12 | C10 | C11 | H22 | 60.0° | 60.0° |
| C10 | C12 | H24 | H25 | 120.0° | 120.0° |
| C10 | C12 | H24 | H26 | 120.0° | 120.0° |
| C10 | C12 | H25 | H26 | 120.0° | 120.0° |
| N07 | C10 | C11 | H20 | 120.3° | 120.0° |
| C10 | N07 | C08 | H19 | 0.3° | 0.1° |
| N07 | C10 | C11 | H23 | 57.6° | 60.0° |
| N07 | C10 | C11 | H21 | 62.4° | 60.0° |
| N07 | C10 | C11 | H22 | 177.6° | 180.0° |
| N07 | C10 | C12 | H24 | 180.0° | 60.0° |
| N07 | C10 | C12 | H25 | 60.0° | 179.9° |
| N07 | C10 | C12 | H26 | 60.0° | 60.0° |
| C08 | N07 | C10 | C11 | 129.1° | 60.1° |
| C08 | N07 | C10 | H20 | 9.3° | 180.0° |
| C10 | C11 | H23 | H21 | 120.0° | 119.9° |
| C10 | C11 | H23 | H22 | 120.0° | 120.0° |
| C10 | C11 | H21 | H22 | 120.0° | 120.0° |
| C11 | C10 | C12 | H24 | 56.2° | 180.0° |
| C11 | C10 | C12 | H25 | 63.8° | 59.9° |
| C11 | C10 | C12 | H26 | 176.2° | 60.0° |
| H20 | C10 | C11 | H23 | 62.6° | 60.0° |
| H20 | C10 | C11 | H21 | 177.4° | NaN° |
| H20 | C10 | C11 | H22 | 57.4° | 60.0° |
| H20 | C10 | C12 | H24 | 61.2° | 60.1° |
| H20 | C10 | C12 | H25 | 178.9° | 60.0° |
| H20 | C10 | C12 | H26 | 58.8° | 179.9° |
| H16 | C02 | C03 | H17 | 0.1° | 0.0° |
| H23 | C11 | H21 | H22 | 120.0° | 120.1° |
| H24 | C12 | H25 | H26 | 120.0° | 120.0° |
